Dear GROMACS users, I would like to perform a FEP calculation mutating a residue outside the active site of a protein. I was wondering if I have to create a .itp file for the mutation or it is possible to modify the .rtp file ( adding the state B parameter to the amino acid I would like to change). Of course, in this case, I will create a new amino acid type identical to the one I would like to mutate in order to act only on the amino acid in a specific position.
Thanks for your help! matteo -- Ph.D. Student Matteo De Chiara Dept. of Molecular Biology, University of Siena Via Fiorentina 1, 53100 Siena Italy -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
